1-(3,5-difluoropyridine-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 619443
• 分子式: C16H21F2N3O2
• 平均质量: 325.3536464
• 单一同位素质量: 325.16018337
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H21F2N3O2/c17-12-8-13(18)14(19-9-12)15(22)21-7-3-4-16(23,11-21)10-20-5-1-2-6-20/h8-9,23H,1-7,10-11H2
• InChIKey: PRVAIYSZZVVSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluoropyridine-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(3,5-difluoropyridine-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(3,5-difluoropyridin-2-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.445344
• LogD (pH = 7.4): -0.9632134
• Log P: 0.8484932
• 摩尔折射率: 81.7869 cm^3
• 极化性: 30.839361 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.82
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3